3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine

C11H13NO — CID 102460757

IUPAC3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cccc2c1OCC(C)N=C2
InChIInChI=1S/C11H13NO/c1-8-4-3-5-10-6-12-9(2)7-13-11(8)10/h3-6,9H,7H2,1-2H3
InChIKeyGTMLHQQVWSFWAB-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.19
Rot. Bonds

About 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine

3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine (PubChem CID 102460757) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine
PubChem CID102460757
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cccc2c1OCC(C)N=C2
InChIInChI=1S/C11H13NO/c1-8-4-3-5-10-6-12-9(2)7-13-11(8)10/h3-6,9H,7H2,1-2H3
InChIKeyGTMLHQQVWSFWAB-UHFFFAOYSA-N
XLogP2.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The IUPAC name of 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine (CID 102460757) is 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The canonical SMILES for 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine is Cc1cccc2c1OCC(C)N=C2.
What is the InChIKey of 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The InChIKey is GTMLHQQVWSFWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-4-3-5-10-6-12-9(2)7-13-11(8)10/h3-6,9H,7H2,1-2H3.
What are the key properties of 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine?
3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine has a molecular weight of 175.23 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-2,3-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 102460757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).